N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide

C27H32ClFN6O2 — CID 59518872

IUPACN-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide
SMILESCC(Cl)C(=O)N(C[C@H](O)CN=[N+]=[N-])[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C27H32ClFN6O2/c1-18(28)26(37)35(16-22(36)14-31-33-30)24(27(2,3)4)25-32-23(20-11-8-12-21(29)13-20)17-34(25)15-19-9-6-5-7-10-19/h5-13,17-18,22,24,36H,14-16H2,1-4H3/t18?,22-,24+/m1/s1
InChIKeySTPRUBUKHBTTHN-ZMOSESBSSA-N
MW527.04 g/mol
LogP5.95
Rot. Bonds10

About N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide

N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide (PubChem CID 59518872) has the molecular formula C27H32ClFN6O2 and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide.

Molecular Properties

Compound NameN-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide
PubChem CID59518872
Molecular FormulaC27H32ClFN6O2
Molecular Weight527.04 g/mol
Exact Mass526.23
IUPAC NameN-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide
SMILESCC(Cl)C(=O)N(C[C@H](O)CN=[N+]=[N-])[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C27H32ClFN6O2/c1-18(28)26(37)35(16-22(36)14-31-33-30)24(27(2,3)4)25-32-23(20-11-8-12-21(29)13-20)17-34(25)15-19-9-6-5-7-10-19/h5-13,17-18,22,24,36H,14-16H2,1-4H3/t18?,22-,24+/m1/s1
InChIKeySTPRUBUKHBTTHN-ZMOSESBSSA-N
XLogP5.95
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.04
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide?
The IUPAC name of N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide (CID 59518872) is N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide.
What is the SMILES notation for N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide?
The canonical SMILES for N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide is CC(Cl)C(=O)N(C[C@H](O)CN=[N+]=[N-])[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide?
The InChIKey is STPRUBUKHBTTHN-ZMOSESBSSA-N. The full InChI is InChI=1S/C27H32ClFN6O2/c1-18(28)26(37)35(16-22(36)14-31-33-30)24(27(2,3)4)25-32-23(20-11-8-12-21(29)13-20)17-34(25)15-19-9-6-5-7-10-19/h5-13,17-18,22,24,36H,14-16H2,1-4H3/t18?,22-,24+/m1/s1.
What are the key properties of N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide?
N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide has a molecular weight of 527.04 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide is sourced from PubChem (CID 59518872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).